4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

C29H29N5O4 — CID 10118413

IUPAC4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESC=CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H29N5O4/c1-3-17-37-27-19-25-24(18-26(27)36-2)28(31-20-30-25)33-13-15-34(16-14-33)29(35)32-21-9-11-23(12-10-21)38-22-7-5-4-6-8-22/h3-12,18-20H,1,13-17H2,2H3,(H,32,35)
InChIKeyMPDJGCLHGADASW-UHFFFAOYSA-N
MW511.58 g/mol
LogP5.35
Rot. Bonds8

About 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide

4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (PubChem CID 10118413) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
PubChem CID10118413
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
SMILESC=CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIInChI=1S/C29H29N5O4/c1-3-17-37-27-19-25-24(18-26(27)36-2)28(31-20-30-25)33-13-15-34(16-14-33)29(35)32-21-9-11-23(12-10-21)38-22-7-5-4-6-8-22/h3-12,18-20H,1,13-17H2,2H3,(H,32,35)
InChIKeyMPDJGCLHGADASW-UHFFFAOYSA-N
XLogP5.35
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxy-7-propoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 11752632
4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]-N-(4-phenoxyphenyl)piperazine-1-carboxamide
CID 10166902
4-(6,7-dimethoxyquinazolin-4-yl)-N-[4-(2-methoxyphenoxy)phenyl]piperazine-1-carboxamide
CID 10973305
4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]-N-(4-naphthalen-2-yloxyphenyl)piperazine-1-carboxamide
CID 10281714
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
N-(4-butoxyphenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707356
4-(6,7-dimethoxyquinazolin-4-yl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 11015336
4-(7-ethoxy-6-methoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10115819
N-(4-phenoxyphenyl)-4-(7-propan-2-yloxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707669
4-(6,7-dimethoxyquinazolin-4-yl)-N-pyridin-3-ylpiperazine-1-carboxamide
CID 11112014
2-[4-[4-[(4-cyanophenyl)carbamoyl]piperazin-1-yl]-7-methoxyquinazolin-6-yl]oxyacetic acid
CID 11190431
4-(6-methoxy-7-prop-2-ynoxyquinazolin-4-yl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 10184004

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide (CID 10118413) is 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is C=CCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC.
What is the InChIKey of 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
The InChIKey is MPDJGCLHGADASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-3-17-37-27-19-25-24(18-26(27)36-2)28(31-20-30-25)33-13-15-34(16-14-33)29(35)32-21-9-11-23(12-10-21)38-22-7-5-4-6-8-22/h3-12,18-20H,1,13-17H2,2H3,(H,32,35).
What are the key properties of 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide?
4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-7-prop-2-enoxyquinazolin-4-yl)-N-(4-phenoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10118413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).